N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide

C15H13ClF3N3O4S — CID 18691483

IUPACN-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
SMILESNc1c(OCCN(Cc2cccs2)C(=O)C(F)(F)F)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClF3N3O4S/c16-9-6-11(22(24)25)13(20)12(7-9)26-4-3-21(14(23)15(17,18)19)8-10-2-1-5-27-10/h1-2,5-7H,3-4,8,20H2
InChIKeyLZJAWBJIDRGILP-UHFFFAOYSA-N
MW423.80 g/mol
LogP3.86
Rot. Bonds7

About N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide

N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 18691483) has the molecular formula C15H13ClF3N3O4S and a molecular weight of 423.80 g/mol. Its IUPAC name is N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
PubChem CID18691483
Molecular FormulaC15H13ClF3N3O4S
Molecular Weight423.80 g/mol
Exact Mass423.03
IUPAC NameN-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
SMILESNc1c(OCCN(Cc2cccs2)C(=O)C(F)(F)F)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClF3N3O4S/c16-9-6-11(22(24)25)13(20)12(7-9)26-4-3-21(14(23)15(17,18)19)8-10-2-1-5-27-10/h1-2,5-7H,3-4,8,20H2
InChIKeyLZJAWBJIDRGILP-UHFFFAOYSA-N
XLogP3.86
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 62490776
4-chloro-2-(2-chloroethoxy)-6-nitroaniline
CID 11357167
4-methoxy-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 17438424
4-chloro-2-[2-[(4-chlorophenyl)methylamino]ethoxy]-6-nitroaniline
CID 23291456
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166650
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
CID 107167083
4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
N-(3-aminophenyl)-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 23404910
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide (CID 18691483) is N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide is Nc1c(OCCN(Cc2cccs2)C(=O)C(F)(F)F)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LZJAWBJIDRGILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O4S/c16-9-6-11(22(24)25)13(20)12(7-9)26-4-3-21(14(23)15(17,18)19)8-10-2-1-5-27-10/h1-2,5-7H,3-4,8,20H2.
What are the key properties of N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?
N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 423.80 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 18691483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).